Running Multiple Experiments on the Same Sample Automatically. (multizg, spooler/queue, iconnmr)

Transcription

1 Running Multiple Experiments on the Same Sample Automatically (multizg, spooler/queue, iconnmr)

2 Multiple Experiment Setup If you have one sample that requires full characterization (e.g. 1 H, 13 C, COSY, HMBC etc.) and you do not want to wait until the previous experiment finishes to start the next one. There are ways to setup you experiments and have them run automatically. For systems without an auto sampler, this can only be done on one sample at a time. There are various way in which this can be achieved, here touches upon three common methods: Using the multizg command Setting up a queue of experiments Through iconnmr (only available for UTL300 with an autosampler)

3 Multizg Multizg runs experiments that have been setup sequentially within the same experiment folder automatically. Setup 1. Create a new experiment folder, insert sample and do the preacquisition processes as usual (e.g. lock, tune, shim, adjust receiver gain) 2. Make new experiment files for each type of experiment that you want to acquire. Keep the same folder but change EXPNO. 3. Go back to the first experiment of the list and execute the multizg command. A popup window will ask How many experiment do you want to perform so enter the number of experiments that you created. Advantages Only one command needed Disadvantages Once the multizg is running it is difficult to stop the entire process Additional experiments cannot be appended to the list

4 Spooler / Queue A better alternative is to use the spooler command and setup a study queue. Setup 1. Create a new experiment folder, insert sample and do the preacquisition processes as usual (e.g. lock, tune, shim, adjust receiver gain) 2. Enter the command spooler in the command line which will bring up the spooler window. This lists all the commands that are in queue. 3. To add a command to the queue list use the command qu <command> (e.g. qu zg). You can input any type of Topspin command, acquisition and processing. 4. If multiple experiments are desired, read in the next experiment number then queue the commands for that experiment. 5. Alternatively, for multiple EXPNOs use the command qumulti. This will bring up a New Job window with all experiments listed in the current data set. Enter the command to be executed and check off all EXPNOs for it to be executed on.

5 Spooler Window When using the lock command, ensure you specify which solvent to lock on. If not, you will be prompted to select the solvent and the queue will not continue until then. When doing multiple nuclei on one channel ensure that you retune the probe before the next experiment is acquired as seen above. To delete a command, right click on command line and select Delete in options menu.

6 Advantages over multizg Spooler / Queue Displays all experiments to be run in a easy to use GUI Able to stop acquisitions easily in the event of improper parameter setup Typing stop in the command line will auto suspend all spooler commands Delete any or all items in the spooler by right clicking and select delete Able to queue any Topspin command (i.e. atma, rga, ef, apk, etc.) Displays exact end time for each experiment Able to manipulate experimental parameters for acquisitions already in the spooler (i.e. number of scans, number of 2D/3D increments, etc.) and end time will be automatically recalculated Not necessary to run experiments that are in sequential EXPNOs or even under the same experiment name

7 iconnmr IconNMR should only be used on the UTL300 spectrometer equipped with an autosampler. Steps: Open Topspin, if it is not already open Type iconnmr on the command line Choose Automation Pick userid and provide password with prompt

8 Populate 6 fields: Disk: N:\ (auto populates) File Name Experiment number (auto populates) Solvent (from drop down) Experiment (from drop down): N PROTON.f or N PROTON Title (if needed) Highlight experiment to copy and click copy button and change number to the number of samples you have to run. Then edit sample name and/or text Highlight experiments to run and click submit button

9 Status light will be yellow after submitting Once all samples are submitted click the green start icon A new window will pop up, click start again Status light will stay yellow until sample is progress, at which time it turns green

10 current function highlighted. Also new pop up window allows you to stop the automation run Lower portion of the screen summarizes experiment and provides any errors in the remarks.